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PO_4457732440080525601983943 | 4457732440080525601983943611309532561571868586610246469559762972353668091019132210917194537610179723534687942393472596548059537680113928860090307582284256 | 2025-04-16T17:15:37 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -2,119.338141 | [
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PO_4448199198544634693187543 | 4448199198544634693187543358915884650351178401596811899860879508735675204691684374339246993065455778574015126281394997466773422946077697378763623165099467 | 2025-04-16T16:32:15 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -1,064.570971 | [
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PO_4454800299089189683450354 | 4454800299089189683450354681732305832583204803814486763153523704630477370284271644699158177890452412423007086502890585389193627093720680599227591731489985 | 2025-04-16T21:28:46 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,287.84149 | [
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PO_4451305569710573828610243 | 4451305569710573828610243856919342057115481239656540474486685055293239463278391802711832425731744984423633289347782161924757798046941895159679026303865257 | 2025-04-16T17:34:29 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -12,425.702678 | [
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PO_4455592909538242295792723 | 4455592909538242295792723266291688437231058760931141511763970918413327129914028991872339130864100448750462153821532314067244211456106812651094790010194113 | 2025-04-16T15:41:29 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,151.005973 | [
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PO_4455442634935989106111305 | 4455442634935989106111305726651306142656285209996618530084997178175557132902665040201684477218117697687469931692238663674457651301261029961110082322783955 | 2025-04-16T16:50:03 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,406.316974 | [
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[
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PO_4455775357919042539816419 | 4455775357919042539816419503113476774280648437823110609426132989933921693197451634319857823183554787039278204713308807208981381755542442607657072117180156 | 2025-04-16T18:57:59 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -10,474.11762 | [
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PO_4449068025904021646153605 | 4449068025904021646153605378739192559942184012100373390409065396593546480022342012063945718289855823871403639047255136259279514762961897784668865197098943 | 2025-04-16T21:52:07 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,268.639653 | [
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PO_1014234796723979948231492 | 10142347967239799482314929323747541513783561020183187439610302508297872520127913732355277940150686367040176961002054494909250860991657389323768093996496547 | 2025-04-16T18:06:57 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,177.634908 | [
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[
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PO_4483400375527394449164940 | 4483400375527394449164940799320028933313225021492856883321108818042402949537338319576811685471183966708795362709690638043106381802159759707159897590290327 | 2025-04-16T15:43:51 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,231.618238 | [
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0.6480803... | [] | null | null | null | null | null | -29.378633 | 6.984903 | 3.50325 | null | CO_1779222588982483517607840 | 1779222588982483517607840005603919235776442001029821532828419162905287577529310032840980730690673092529427698953322296578773507265524068810558627113440913 | 6070935779825919805722045162334780359371017230385558330210623896054414084327810432295901548068300336605334534929934661864967690852017590098917726711625513 | [
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[
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PO_4485149755731490583644161 | 4485149755731490583644161382568713866237700750502318066485548096212627512490156717158836399715488336860427534420563558809084267885778937750453346325866417 | 2025-04-16T18:47:56 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,169.152005 | [
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0.2
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8
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PO_4489387604856005520717613 | 4489387604856005520717613399876028380210400658931677217267267142262052744338855474838814722124375718978861928598852912178045756589617199206077413986110601 | 2025-04-17T18:06:06 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,391.174086 | [
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[
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PO_4497401912297833576749543 | 4497401912297833576749543278316696187156631434654563043744168741909653392313838333533932497917271977170201734546812084233274571247098262573885402730625370 | 2025-04-16T20:18:47 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,179.625579 | [
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[
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0.00053... | [] | null | null | null | null | null | -20.576179 | 5.067853 | 2.122486 | null | CO_2559626141744643873258463 | 2559626141744643873258463046336172445788047020960967309319149234410739761866767141427172650854772344954500848196182588026054555859355378758384235336771513 | 10397278063652702882465286058489387776458301877127375247892262493934067314980046370466825877195055301784196744055826953380331438036884336331453596136777486 | [
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[
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] | [
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PO_4497893192005420635673753 | 4497893192005420635673753493024039333821386468557078768699556899776169208382811594775062848346479896507581833215447390011702891092957727394900440004648484 | 2025-04-16T20:10:51 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,222.978914 | [
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[
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0.352614... | [] | null | null | null | null | null | -21.76076 | 4.779732 | 2.721883 | null | CO_5900204452679635900244511 | 5900204452679635900244511159566107496437251297576346304064609511964448597516668249399663718304380522946570938476226361502461701658466471802234781591127715 | 11637739777407776616260287321432219971737045473482708483869375228030083064169811279303739204394021926800470660869691246802974319226273508542355520758620036 | [
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[
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PO_4497364822097233808729706 | 4497364822097233808729706772269133120113052959628722526779824493812951906803919123818099631023771905698119717555141576590812293926750116910521069939419729 | 2025-04-16T21:13:01 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,173.59374 | [
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[
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[
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[
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1.2256752... | [
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false
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PO_1014724974179259742567474 | 10147249741792597425674749200329559626714174931977065945167125966788071648643376212881764658517907638205477290338169235057695490394164433193706237192877018 | 2025-04-16T17:26:50 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,291.25258 | [
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[
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[
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PO_1050810080339669036938304 | 10508100803396690369383048413551176979469288505664116582070441070601711481931985100075015435293029042369010594287808246752162489764919826669565639955079860 | 2025-04-16T19:57:22 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,344.470979 | [
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[
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[
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0.25,
0.75
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1,
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6,
6,
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PO_1050862990717485065190281 | 10508629907174850651902812448220398724904813066430551874156523657406713792635258264438538544181718327228942786734869190528243153718589992117903579161168689 | 2025-04-16T20:38:42 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,165.245196 | [
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[
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0.371181... | [] | null | null | null | null | null | -19.913736 | 6.642668 | 2.874979 | null | CO_7581428814050446284914713 | 75814288140504462849147139893880371091840030953785578764741741112939491153157251386509951113284640352558844547201752577729262994121850938704820683288601 | 4552730520134292200821277981339151563338462791718445498351203821125407513806474805849493772548891603481297556916145628801003343714753269942319072879034752 | [
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[
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[
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"O"
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0.5,
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6,
6,
1
] | 6 | 3 | 0 | [
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PO_1051793553348744682292371 | 10517935533487446822923718052780391688565139858664354539498321599944034343511163622029051873282198085943825915421353776884717348450871662930774316823347517 | 2025-04-16T17:06:25 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -1,101.391244 | [
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[
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[
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] | [] | null | null | null | null | null | -16.025768 | 6.287002 | 3.544296 | null | CO_1156053758706420710585397 | 11560537587064207105853971642364704342430024392131589249683064620596721038802278256607875542639425007390809665309641396737093393495257479558962947682913710 | 2523718136898209067076420599111111948120835158828819832830215045105076483354128134529362504685447326251469091674941598215343367236360855935065390439277006 | [
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[
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0.8
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1,
1
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PO_4502498002903137886339197 | 4502498002903137886339197085031719121451111988063229822770302876272565017823331747555112952216546144370832667782762132999525718742622087981953184142344730 | 2025-04-16T20:23:59 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,251.171133 | [
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[
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[
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0.7583943... | [
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false,
false
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] | [
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PO_1052644584347283024934699 | 10526445843472830249346995653326103860733931638031061208005283270581149458466041050482206835534688934153115625596107724321710955568014015282399711593729991 | 2025-04-16T21:38:17 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,223.943641 | [
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PO_1015713289149335902639799 | 10157132891493359026397997465679672128961741431122049572117044130991993878626440236028790200424926157422602298694429056899975948578826304722378401007650591 | 2025-04-16T16:00:45 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,207.017209 | [
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PO_1015886333556113881490447 | 10158863335561138814904477226672817381761919887072949863511210155705179526324928374132157506510485832449554330210185339514213305047503318419106194942147484 | 2025-04-16T16:05:18 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,479.85929 | [
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PO_1015616600645751687925445 | 10156166006457516879254456499761840754739605070332055137182420316207795715423430711004826713872725048940447896997521863025654019525963195631014653899635596 | 2025-04-16T21:27:46 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,452.75731 | [
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PO_1052714896836075654931140 | 10527148968360756549311400462917257223085305419011414626307873939012441327795358510610963802076969429568697488221952134887041393528491042261605108181344022 | 2025-04-16T15:44:31 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,221.013714 | [
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PO_1050604548933635762465571 | 10506045489336357624655711124382540699795223636462368830555010425424565078829294707240668144988701846687180670961180124599614678321159199650515475981572078 | 2025-04-16T16:30:40 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -8,397.689738 | [
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[
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0.563145... | [] | null | null | null | null | null | -20.110858 | 4.653256 | 1.989804 | null | CO_9166197124000148073819040 | 9166197124000148073819040451926789236378879100239501046979225185066023000214434565133695445117272146651648367936071609211923832584339982692998926124757647 | 1846390701251987867511787455931998859488990487105116419953248938221626429295616890869560269334365861584146626981137275535907278427176516569835852323046060 | [
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[
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] | [
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PO_1052583098322881396413975 | 10525830983228813964139750557614074680225486880605793563171146412245977621606069603213280899772828153736182125136112105213362768380620688427777646407144532 | 2025-04-16T17:11:09 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,211.317356 | [
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PO_1052575678094996757532976 | 10525756780949967575329762857384167520472586911690249692767747617567773480865832885480692917398589716461197487699380593112774593613139462329434309836992409 | 2025-04-16T21:57:13 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -1,064.820422 | [
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1,
1
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PO_1052498405694877349658530 | 1052498405694877349658530711873063898712665836137720919673106243619566361789516214366879954733076210090535384405126368832486720627230157511678932754199432 | 2025-04-16T15:18:29 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,275.418176 | [
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PO_1052407256357447665274711 | 10524072563574476652747110563525464595813275163137904357615066243494828334959232077616124765361375361339573503572350994099670962229363407339752290511135496 | 2025-04-16T17:05:19 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,147.203153 | [
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PO_1052391957983536407204045 | 10523919579835364072040455043671537424466461322758008988797220714736086256196406053047007258616340460054121581788642170114157046729041390242551771211386794 | 2025-04-16T21:37:22 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,211.010581 | [
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[
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PO_1015573005205543371654433 | 10155730052055433716544339333599408274762571955508272924997601367116404415643570572209712108352676259096063330675959960853131814371709140846363652832390101 | 2025-04-16T18:21:33 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,238.590712 | [
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PO_4550077940107857485372241 | 4550077940107857485372241141829459905513129676392201085414213029512212488697863366769188933839871066633873579974727928675680394309132663297734988176017563 | 2025-04-16T18:49:16 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,164.211484 | [
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-0.958367... | [] | null | null | null | null | null | -36.733713 | 2.078532 | 0.897074 | null | CO_1017543404601409490091206 | 10175434046014094900912067988161687892435077407006240828695397319263404027252442507517538881286693618011505903054943810056614120644295817298571486198801771 | 3943812563254421908099443354095136104788889449574114840906915909991390884147365466089181642729960472989048531136498482049315210947372065693746841874999868 | [
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[
-0.24602597,
1.0919492... | [
false,
false,
false
] | C3H6O | C3H6O | A6B3C | [
"C",
"H",
"O"
] | [
0.3,
0.6,
0.1
] | [
6,
8,
1,
1,
1,
1,
6,
6,
1,
1
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0,
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0
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"COLL_test_2512"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4527900425640867424701471 | 4527900425640867424701471739629583298891133861201776653293648400669971830392904022237871373093943304442091452383098025206038903067355066477311610190507589 | 2025-04-16T16:54:34 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,404.309199 | [
[
-0.19645593,
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[
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[
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[
-2.32310321,
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],
[
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2.327... | [] | null | null | null | null | null | -53.680296 | 8.61362 | 2.901197 | null | CO_3352677160799183446935751 | 3352677160799183446935751108518973388726236938852390792178979387915210502570605027216035149703919998585726686547524123891279532412212692243677852881546673 | 3790323388208060479596491715199877973508825138232616726178382761428778312000177903058074091608610913307779654162121388894898187698539585032447875440636945 | [
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[
1.04035857,
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1.26221722
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[
-0.18105329,
0.4040305... | [
false,
false,
false
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"C",
"H",
"O"
] | [
0.38461538461538464,
0.38461538461538464,
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6,
8,
1,
1,
6,
6,
1,
1,
6,
6,
1,
8,
8
] | 13 | 3 | 0 | [
0,
0,
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"COLL_test_634"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4552461956918161982969682 | 4552461956918161982969682536866897812688557872645241245492276393222935406770129336784084343155340861401770717926175438060183997057967429362713025969840894 | 2025-04-16T20:35:19 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,215.897861 | [
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[
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[
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[
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1.47399203
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[
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0.866299... | [] | null | null | null | null | null | -26.354744 | 4.955411 | 2.288691 | null | CO_8343811280510436099947469 | 8343811280510436099947469881285927971605148966658159722099387437455132076603255795543628754270891325617470613297596720397750557527769567077080529913538991 | 8547284234792932828161583653032411525058703887207251967589321471211567073799073640666625003767215800758300338246481988983732909342862631465545330161118398 | [
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[
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[
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[
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[
3.63248166,
0.38235509,
-0.51109028
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[
2.94349154,
1.13590776... | [
false,
false,
false
] | C3H4O | C3H4O | A4B3C | [
"C",
"H",
"O"
] | [
0.375,
0.5,
0.125
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6,
8,
1,
6,
6,
1,
1,
1
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0,
0,
0
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"COLL_test_737"
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PO_4552476470202733909557941 | 4552476470202733909557941907520770410890006830336711329149368753823669407256342089176137112616838293422724903915600437529473139055924358428140462221727358 | 2025-04-16T15:45:17 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -5,252.811417 | [
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[
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[
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-0.23975... | [] | null | null | null | null | null | -35.832421 | 3.018617 | 1.648912 | null | CO_1242656819800395516588464 | 12426568198003955165884648735021438019327631118119333325179612222124716146498947223455068144744714081373229787942291174172557346591876696812240996071654010 | 5864534597365885673497916423794960487282430660380218223090329603060944367207174206132365427322797711058544128764484279504283150041518507855472911502188885 | [
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[
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[
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1.80937564
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[
5.05790776,
0.6353586,
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[
4.33126473,
0.4705444... | [
false,
false,
false
] | C3H6O | C3H6O | A6B3C | [
"C",
"H",
"O"
] | [
0.3,
0.6,
0.1
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6,
6,
1,
1,
6,
8,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"COLL_test_5318"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
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